# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/52b7f16a-7d9b-44bc-9373-34abdd9d4f5f/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for GaH4NF4 / I4/mcm (140) / materials id 24091](https://mdr.nims.go.jp/datasets/9e4c6f28-2daf-4cac-b4e4-54b7e54eee2a)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "I4/mcm"  number: 140  Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -2.632534565000000,     2.632534565000000,     6.369382940000000 ] # a  - [     2.632534565000000,    -2.632534565000000,     6.369382940000000 ] # b  - [     2.632534565000000,     2.632534565000000,    -6.369382940000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.089861820000000,  0.589861820000000,  0.275149060000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.910138180000000,  0.410138180000000,  0.724850940000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.685287240000000,  0.185287240000000,  0.275149060000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.185287240000000,  0.910138180000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.410138180000000,  0.685287240000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.589861820000000,  0.314712760000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.814712760000000,  0.089861820000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.314712760000000,  0.814712760000000,  0.724850940000000 ]    mass: 1.007940  - symbol: N  # 9    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 14.006700  - symbol: N  # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 14.006700  - symbol: F  # 11    coordinates: [  0.683100520000000,  0.816899480000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.854892300000000,  0.854892300000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.354892300000000,  0.354892300000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.145107700000000,  0.145107700000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.183100520000000,  0.683100520000000,  0.866201040000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.816899480000000,  0.316899480000000,  0.133798960000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.316899480000000,  0.183100520000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.645107700000000,  0.645107700000000,  0.000000000000000 ]    mass: 18.998403  - symbol: Ga # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.189931029452599,     0.078500539959684 ] # a*  - [     0.189931029452599,     0.000000000000000,     0.078500539959684 ] # b*  - [     0.189931029452599,     0.189931029452599,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     5.265069130000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.265069130000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.738765880000001 ] # c  points:  - symbol: H  # 1    coordinates: [  0.387574530000000,  0.887574530000000,  0.202287290000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.112425470000000,  0.612425470000000,  0.297712710000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.887574530000000,  0.387574530000000,  0.297712710000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.612425470000000,  0.887574530000000,  0.297712710000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.387574530000000,  0.112425470000000,  0.297712710000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.112425470000000,  0.387574530000000,  0.202287290000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.887574530000000,  0.612425470000000,  0.202287290000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.612425470000000,  0.112425470000000,  0.202287290000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.887574530000000,  0.387574530000000,  0.702287290000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 10    coordinates: [  0.612425470000000,  0.112425470000000,  0.797712710000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 11    coordinates: [  0.387574530000000,  0.887574530000000,  0.797712710000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 12    coordinates: [  0.112425470000000,  0.387574530000000,  0.797712710000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 13    coordinates: [  0.887574530000000,  0.612425470000000,  0.797712710000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 14    coordinates: [  0.612425470000000,  0.887574530000000,  0.702287290000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 15    coordinates: [  0.387574530000000,  0.112425470000000,  0.702287290000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 16    coordinates: [  0.112425470000000,  0.612425470000000,  0.702287290000000 ]    mass: 1.007940    reduced_to: 8  - symbol: N  # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 18  - symbol: N  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 18  - symbol: F  # 21    coordinates: [  0.316899480000000,  0.183100520000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.354892300000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.354892300000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.145107700000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.183100520000000,  0.683100520000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.816899480000000,  0.316899480000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.683100520000000,  0.816899480000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.145107700000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.816899480000000,  0.683100520000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.854892300000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 31    coordinates: [  0.500000000000000,  0.500000000000000,  0.854892300000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.645107700000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 33    coordinates: [  0.683100520000000,  0.183100520000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 34    coordinates: [  0.316899480000000,  0.816899480000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 35    coordinates: [  0.183100520000000,  0.316899480000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.645107700000000 ]    mass: 18.998403    reduced_to: 28  - symbol: Ga # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 37  - symbol: Ga # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 38  - symbol: Ga # 39    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 37  - symbol: Ga # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 38supercell:  lattice:  - [     5.265069130000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.265069130000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.738765880000001 ] # c  points:  - symbol: H  # 1    coordinates: [  0.387574530000000,  0.887574530000000,  0.202287290000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.112425470000000,  0.612425470000000,  0.297712710000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.887574530000000,  0.387574530000000,  0.297712710000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.612425470000000,  0.887574530000000,  0.297712710000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.387574530000000,  0.112425470000000,  0.297712710000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.112425470000000,  0.387574530000000,  0.202287290000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.887574530000000,  0.612425470000000,  0.202287290000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.612425470000000,  0.112425470000000,  0.202287290000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.887574530000000,  0.387574530000000,  0.702287290000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 10    coordinates: [  0.612425470000000,  0.112425470000000,  0.797712710000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 11    coordinates: [  0.387574530000000,  0.887574530000000,  0.797712710000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 12    coordinates: [  0.112425470000000,  0.387574530000000,  0.797712710000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 13    coordinates: [  0.887574530000000,  0.612425470000000,  0.797712710000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 14    coordinates: [  0.612425470000000,  0.887574530000000,  0.702287290000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 15    coordinates: [  0.387574530000000,  0.112425470000000,  0.702287290000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 16    coordinates: [  0.112425470000000,  0.612425470000000,  0.702287290000000 ]    mass: 1.007940    reduced_to: 8  - symbol: N  # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 18  - symbol: N  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 18  - symbol: F  # 21    coordinates: [  0.316899480000000,  0.183100520000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.354892300000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.354892300000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.145107700000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.183100520000000,  0.683100520000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.816899480000000,  0.316899480000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.683100520000000,  0.816899480000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.145107700000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.816899480000000,  0.683100520000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.854892300000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 31    coordinates: [  0.500000000000000,  0.500000000000000,  0.854892300000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.645107700000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 33    coordinates: [  0.683100520000000,  0.183100520000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 34    coordinates: [  0.316899480000000,  0.816899480000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 35    coordinates: [  0.183100520000000,  0.316899480000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.645107700000000 ]    mass: 18.998403    reduced_to: 28  - symbol: Ga # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 37  - symbol: Ga # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 38  - symbol: Ga # 39    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 37  - symbol: Ga # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 38displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1569879600000000, -0.1198997100000000, -0.1118630700000000 ]  - [  -0.0001964200000000,  0.0011934500000000, -0.0021615500000000 ]  - [   0.0006610200000000, -0.0002645000000000, -0.0011950800000000 ]  - [   0.0104062400000000,  0.0112074400000000,  0.0073483900000000 ]  - [  -0.0154452500000000, -0.0112195300000000, -0.0120409000000000 ]  - [  -0.0006059500000000, -0.0004119500000000,  0.0002943000000000 ]  - [   0.0019150700000000,  0.0004061100000000,  0.0004484200000000 ]  - [   0.0121012800000000,  0.0097461600000000,  0.0121508500000000 ]  - [  -0.0000080800000000, -0.0000093000000000,  0.0007189200000000 ]  - [   0.0000549100000000,  0.0000522200000000, -0.0005391800000000 ]  - [  -0.0000658900000000, -0.0000566600000000, -0.0005034500000000 ]  - [   0.0000564600000000, -0.0000591100000000, -0.0005109900000000 ]  - [  -0.0000488300000000,  0.0000591400000000, -0.0005310000000000 ]  - [   0.0000129900000000, -0.0000073000000000,  0.0007264300000000 ]  - [  -0.0000091700000000,  0.0000073500000000,  0.0007376300000000 ]  - [   0.0000066100000000,  0.0000131400000000,  0.0007174900000000 ]  - [   0.1514500700000000,  0.1056839900000000,  0.1055242800000000 ]  - [  -0.0001403200000000, -0.0000815000000000,  0.0010670200000000 ]  - [   0.0000003500000000, -0.0000011300000000, -0.0001152500000000 ]  - [   0.0000004000000000, -0.0000020800000000, -0.0001242300000000 ]  - [   0.0011397700000000, -0.0004015600000000, -0.0004236300000000 ]  - [  -0.0000497100000000, -0.0006145900000000, -0.0007589200000000 ]  - [   0.0002383600000000,  0.0002869000000000,  0.0024269100000000 ]  - [  -0.0049285500000000,  0.0021701700000000, -0.0042705400000000 ]  - [  -0.0002549200000000, -0.0009264700000000, -0.0000350000000000 ]  - [   0.0002449500000000,  0.0009258200000000, -0.0000700900000000 ]  - [  -0.0010687900000000,  0.0003741900000000, -0.0002075500000000 ]  - [   0.0011756400000000,  0.0020051500000000,  0.0013446900000000 ]  - [  -0.0003643900000000, -0.0014068300000000, -0.0000883700000000 ]  - [  -0.0000586400000000, -0.0000025700000000,  0.0003916200000000 ]  - [   0.0000638300000000, -0.0000407000000000,  0.0003314500000000 ]  - [  -0.0000075200000000, -0.0000187500000000, -0.0009401900000000 ]  - [  -0.0019094500000000,  0.0000175500000000,  0.0000045400000000 ]  - [   0.0019937800000000, -0.0000464800000000, -0.0003611500000000 ]  - [   0.0002590700000000,  0.0014302500000000, -0.0002783200000000 ]  - [   0.0000135300000000,  0.0000145700000000, -0.0009652500000000 ]  - [  -0.0001109700000000, -0.0001413300000000, -0.0006766600000000 ]  - [   0.0011453500000000, -0.0001434600000000,  0.0049242600000000 ]  - [  -0.0007168800000000, -0.0000879400000000, -0.0021183800000000 ]  - [   0.0000380200000000,  0.0002498200000000,  0.0016215700000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.1549453800000000,  0.1152763900000000,  0.1082040400000000 ]  - [   0.0002865000000000, -0.0011304600000000,  0.0009311300000000 ]  - [  -0.0007451300000000,  0.0001927400000000, -0.0000427700000000 ]  - [  -0.0102278700000000, -0.0110967600000000, -0.0083287200000000 ]  - 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